GENERAL INFO

Title: 000151396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 3 O 3 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1214.99295345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5813 2.0740 0.5056 6.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4424 -108.7286 -111.5137 11.3602 -8.0713 -3.1989

JOB |

Energies

Energy Value Units
SCF Done: -1214.99284787 Eh
Zero-point correction 0.255524 Eh
Thermal correction to Energy 0.274325 Eh
Thermal correction to Enthalpy 0.275269 Eh
Thermal correction to Gibbs Free Energy 0.206209 Eh
Sum of electronic and zero-point Energies -1214.737324 Eh
Sum of electronic and thermal Energies -1214.718523 Eh
Sum of electronic and thermal Enthalpies -1214.717579 Eh
Sum of electronic and thermal Free Energies -1214.786639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4343 2.5435 -0.0011 6.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1973 -108.8896 -110.2034 -5.4970 -6.2755 4.3338

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